CID 688359

Histidine methyl ester

Structural Information

Molecular Formula
C7H11N3O2
SMILES
COC(=O)[C@@H](CC1=CN=CN1)N
InChI
InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m1/s1
InChIKey
BXRMEWOQUXOLDH-ZCFIWIBFSA-N
Compound name
methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

2624
Patents

169.08513 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 136.3
[M+Na]+ 192.07435 142.8
[M-H]- 168.07785 135.4
[M+NH4]+ 187.11895 154.3
[M+K]+ 208.04829 141.6
[M+H-H2O]+ 152.08239 128.9
[M+HCOO]- 214.08333 157.2
[M+CH3COO]- 228.09898 176.6
[M+Na-2H]- 190.05980 139.5
[M]+ 169.08458 134.3
[M]- 169.08568 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe